N-cyclopropyl-5-[(E)-2-phenylethenesulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 816806
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)NC2CC2)CCC1)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)S(=O)(=O)/C=C/c1ccccc1)NC1CC1
• InChI: InChI=1S/C19H22N4O3S/c24-19(20-16-7-8-16)18-13-17-14-22(10-4-11-23(17)21-18)27(25,26)12-9-15-5-2-1-3-6-15/h1-3,5-6,9,12-13,16H,4,7-8,10-11,14H2,(H,20,24)/b12-9+
• InChIKey: GQIMJKQSIPJNHE-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(E)-2-phenylethenesulfonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[(E)-2-phenylethenesulfonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-{[(E)-2-phenylvinyl]sulfonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.165915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1340888
• LogD (pH = 7.4): 1.1340897
• Log P: 1.1340898
• 摩尔折射率: 114.89 cm^3
• 极化性: 39.85575 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.06
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4